A detailed hybrid density functional theory study is reported in order to clarify the mechanism of Ru-catalyzed dehydrogenation of formic acid in the presence of some ruthenium octahedral complexes. It is shown that Ru-hydrido vs Ru-formato species are pivotal to bringing about the efficient release of H2 and CO2 following either a metal-centered (inner-sphere) or a ligand-centered (outer-sphere) pathway, respectively.
Inner- versus Outer-Sphere Ru-Catalyzed Formic Acid Dehydrogenation: A Computational Study / Maurizio Peruzzini; Luca Rosi; Dörthe Mellmann; Henrik Junge; Matthias Beller; Andrea Ienco; Luca Gonsalvi; Irene Mellone; Gabliele Manca; Federica Bertini. - In: ORGANOMETALLICS. - ISSN 0276-7333. - STAMPA. - 32:(2013), pp. 7053-7064. [10.1021/om400761t]
Inner- versus Outer-Sphere Ru-Catalyzed Formic Acid Dehydrogenation: A Computational Study
ROSI, LUCA;MELLONE, IRENE;
2013
Abstract
A detailed hybrid density functional theory study is reported in order to clarify the mechanism of Ru-catalyzed dehydrogenation of formic acid in the presence of some ruthenium octahedral complexes. It is shown that Ru-hydrido vs Ru-formato species are pivotal to bringing about the efficient release of H2 and CO2 following either a metal-centered (inner-sphere) or a ligand-centered (outer-sphere) pathway, respectively.
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